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- PDB-6qab: Human Butyrylcholinesterase in complex with (S)-N-(1-((2-cyclohep... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6qab | |||||||||
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Title | Human Butyrylcholinesterase in complex with (S)-N-(1-((2-cycloheptylethyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N,N-dimethylbutan-1-aminium | |||||||||
![]() | Cholinesterase![]() | |||||||||
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Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | |||||||||
Biological species | ![]() ![]() | |||||||||
Method | ![]() ![]() ![]() | |||||||||
![]() | Brazzolotto, X. / Nachon, F. / Harst, M. / Knez, D. / Gobec, S. | |||||||||
Funding support | ![]()
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![]() | ![]() Title: Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease. Authors: Meden, A. / Knez, D. / Jukic, M. / Brazzolotto, X. / Grsic, M. / Pislar, A. / Zahirovic, A. / Kos, J. / Nachon, F. / Svete, J. / Gobec, S. / Groselj, U. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 131.8 KB | Display | ![]() |
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PDB format | ![]() | 99.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 6qaaC ![]() 6qacC ![]() 6qadC ![]() 6qaeC ![]() 1p0iS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
-Protein , 1 types, 1 molecules A
#1: Protein | ![]() Mass: 63029.668 Da / Num. of mol.: 1 / Mutation: N45Q, N483Q, N509Q,N514Q, 558STOP Source method: isolated from a genetically manipulated source Details: Residues 1-20 are signal peptideNAG and FUC are glycosylationsDMS is DMSOGOL is glycerolMES is MES buffer266 is the ligand Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() |
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-Sugars , 3 types, 6 molecules ![](data/chem/img/NAG.gif)
#2: Polysaccharide | alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose![]() Source method: isolated from a genetically manipulated source | ||
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#3: Polysaccharide | ![]() #4: Sugar | ![]() |
-Non-polymers , 6 types, 79 molecules ![](data/chem/img/DMS.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/MES.gif)
![](data/chem/img/HUQ.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/MES.gif)
![](data/chem/img/HUQ.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/HOH.gif)
#5: Chemical | ChemComp-DMS / ![]() | ||||||||
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#6: Chemical | ChemComp-GOL / ![]() #7: Chemical | ChemComp-MES / | ![]() #8: Chemical | ChemComp-HUQ / | #9: Chemical | ChemComp-SO4 / ![]() #10: Water | ChemComp-HOH / | ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.06 Å3/Da / Density % sol: 59.76 % |
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Crystal grow![]() | Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: Ammonium Sulfate MES pH 6.5 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Sep 26, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.49→47.58 Å / Num. obs: 27181 / % possible obs: 99.85 % / Redundancy: 8.1 % / Biso Wilson estimate: 62.46 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.1194 / Rpim(I) all: 0.0444 / Rrim(I) all: 0.1276 / Net I/σ(I): 13.33 |
Reflection shell | Resolution: 2.49→2.579 Å / Redundancy: 8 % / Rmerge(I) obs: 1.445 / Mean I/σ(I) obs: 1.17 / Num. unique obs: 2692 / CC1/2: 0.552 / Rpim(I) all: 0.5386 / Rrim(I) all: 1.544 / % possible all: 99.93 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 1P0I Resolution: 2.49→47.577 Å / SU ML: 0.29 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 25.24 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.49→47.577 Å
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Refine LS restraints |
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LS refinement shell |
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